4-[[9-(2-methoxyacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]methyl]benzonitrile

C20H27N3O2 — CID 3235290

IUPAC4-[[9-(2-methoxyacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]methyl]benzonitrile
SMILESCOCC(=O)N1CCC2(CCCN(Cc3ccc(C#N)cc3)C2)CC1
InChIInChI=1S/C20H27N3O2/c1-25-15-19(24)23-11-8-20(9-12-23)7-2-10-22(16-20)14-18-5-3-17(13-21)4-6-18/h3-6H,2,7-12,14-16H2,1H3
InChIKeyVPJYWROPQZDYKZ-UHFFFAOYSA-N
MW341.45 g/mol
LogP2.41
Rot. Bonds4

About 4-[[9-(2-methoxyacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]methyl]benzonitrile

4-[[9-(2-methoxyacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]methyl]benzonitrile (PubChem CID 3235290) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 4-[[9-(2-methoxyacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[9-(2-methoxyacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]methyl]benzonitrile
PubChem CID3235290
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name4-[[9-(2-methoxyacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]methyl]benzonitrile
SMILESCOCC(=O)N1CCC2(CCCN(Cc3ccc(C#N)cc3)C2)CC1
InChIInChI=1S/C20H27N3O2/c1-25-15-19(24)23-11-8-20(9-12-23)7-2-10-22(16-20)14-18-5-3-17(13-21)4-6-18/h3-6H,2,7-12,14-16H2,1H3
InChIKeyVPJYWROPQZDYKZ-UHFFFAOYSA-N
XLogP2.41
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[[9-(2-methoxyacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]methyl]benzonitrile with MolForge

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Related Compounds

Methyl 2-[(4-cyanophenyl)methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
CID 3233365
Methyl 9-[(4-cyanophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 3233385
1-(9-Benzhydryl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone
CID 3234683
4-[(3-Acetyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]benzonitrile
CID 3235461
1-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-9-yl]-2-methoxyethanone
CID 3232922
4-[(7-Acetyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]benzonitrile
CID 3233332
1-[(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-2-methoxyethanone
CID 3233949
1-(2-Benzhydryl-2,9-diazaspiro[5.5]undecan-9-yl)-2-methoxyethanone
CID 3234777
US10927128, Example 94
CID 135374611
US10927128, Example 93
CID 135374770
6-(1-Benzylpiperidin-4-yl)-4-ethylmorpholin-3-one
CID 129073794
US10927128, Example 32
CID 135332705

Frequently Asked Questions

What is the IUPAC name of 4-[[9-(2-methoxyacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[9-(2-methoxyacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]methyl]benzonitrile (CID 3235290) is 4-[[9-(2-methoxyacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[9-(2-methoxyacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[9-(2-methoxyacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]methyl]benzonitrile is COCC(=O)N1CCC2(CCCN(Cc3ccc(C#N)cc3)C2)CC1.
What is the InChIKey of 4-[[9-(2-methoxyacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]methyl]benzonitrile?
The InChIKey is VPJYWROPQZDYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-25-15-19(24)23-11-8-20(9-12-23)7-2-10-22(16-20)14-18-5-3-17(13-21)4-6-18/h3-6H,2,7-12,14-16H2,1H3.
What are the key properties of 4-[[9-(2-methoxyacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]methyl]benzonitrile?
4-[[9-(2-methoxyacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]methyl]benzonitrile has a molecular weight of 341.45 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-(2-methoxyacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]methyl]benzonitrile is sourced from PubChem (CID 3235290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).